N-[2-({[2-methyl-3-(pyrrolidin-1-yl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 765867
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCCNC(=O)c1cnccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-15-17(7-4-8-18(15)25-12-2-3-13-25)24-20(27)23-11-10-22-19(26)16-6-5-9-21-14-16/h4-9,14H,2-3,10-13H2,1H3,(H,22,26)(H2,23,24,27)
• InChIKey: OZKJDHNOBYUNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[2-methyl-3-(pyrrolidin-1-yl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({[2-methyl-3-(pyrrolidin-1-yl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide
• 别名: N-[2-({[(2-methyl-3-pyrrolidin-1-ylphenyl)amino]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.434796
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7266475
• LogD (pH = 7.4): 1.785912
• Log P: 1.7867142
• 摩尔折射率: 107.4124 cm^3
• 极化性: 39.264606 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.76
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6